[Wien] Virtual-crystal

Fecher, Gerhard fecher at uni-mainz.de
Wed Aug 22 08:02:58 CEST 2012

x=0.5 of whatever maybe too much for VCA

If you change for example the electrons at a transition metal atom, then you should change the number of d electrons in case.inst
(they are different for each TM atom, and the occupation of d3/2 and d5/2 depends on kind of atom as well as spin polarised or not).

Did you check what numbers change in the input files when you go from x=0.0 to x=1.0 (or from one atom to a neighbouring) ?

By the way, if you add 1 electron to Manganese (Z=25) then you have iron (Z=26).

To go back to the beginning of the e-mail, VCA does not distinguish the types of atoms,
think about whatelse mixtures you model with the same numbers. Is that what you wanted to have ?


DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Jihoon Park [jpark61 at crimson.ua.edu]
Gesendet: Mittwoch, 22. August 2012 06:09
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Virtual-crystal

Dear Users,

I am trying to perform a calculation using "virtual-crystal" method.
I have found the way to do this and it is as below.

- run through inil_lapw using default atomic numbers
- edit nuclear charges in case.struct
- edit corresponding occupancies in case.inst
- edit the total number of electrons in case.in2
- run SCF circle

But I do not understand a few things.

First, I do not know how I should change the occupation number. I have looked up the manual, but still confused.
Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like "1.0, 2.0, 3.0 and so on..."

Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2?
For example, if the current # of electrons is 25, should I put the # of electrons as 26?

All my best,
Jihoon Park

Graduate Research Assistant
Magnetic Materials and Device Laboratory
Department of Electrical and Computer Engineering
101 Houser Hall, Box 870286
The University of Alabama
Tuscaloosa, Alabama 35487
Tel (205)348-3759
Fax (205)348-6959

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